Ghent University Academic Bibliography

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Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Louis Vanduyfhuys (UGent) , Steven Vandenbrande (UGent) , Jelle Wieme (UGent) , Michel Waroquier (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)

(2018) JOURNAL OF COMPUTATIONAL CHEMISTRY. 39(16). p.999-1011
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Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions

Guillaume Acke (UGent) , Sofie Van Damme (UGent) , Remco Havenith (UGent) and Patrick Bultinck (UGent)

(2018) JOURNAL OF COMPUTATIONAL CHEMISTRY. 39(9). p.511-519
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QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Louis Vanduyfhuys (UGent) , Steven Vandenbrande (UGent) , Toon Verstraelen (UGent) , Rochus Schmid, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2015) JOURNAL OF COMPUTATIONAL CHEMISTRY. 36(13). p.1015-1027
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Symmetry calculation for molecules and transition states

Nick Vandewiele (UGent) , Ruben Van de Vijver (UGent) , Kevin Van Geem (UGent) , Marie-Françoise Reyniers (UGent) and Guy Marin (UGent)

(2015) JOURNAL OF COMPUTATIONAL CHEMISTRY. 36(3). p.181-192
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Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

Patrick Bultinck (UGent) , Sofie Van Damme (UGent) and Jose Andres Cedillo Ortiz (UGent)

(2013) JOURNAL OF COMPUTATIONAL CHEMISTRY. 34(28). p.2421-2429

Academic Bibliography

Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks

Interpreting the behavior of the NICSzz by resolving in orbitals, sign, and positions

QuickFF: a program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Symmetry calculation for molecules and transition states

Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populations

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